methyl 6-methyl-4-(4-methylbenzoyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

• ChemBase编号: 66340
• 分子式: C15H16N2O4
• 平均质量: 288.29854
• 单一同位素质量: 288.111007
• SMILES: C1(=O)NC(C(=C(N1)C)C(=O)OC)C(=O)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C1=C(C)NC(=O)NC1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H16N2O4/c1-8-4-6-10(7-5-8)13(18)12-11(14(19)21-3)9(2)16-15(20)17-12/h4-7,12H,1-3H3,(H2,16,17,20)
• InChIKey: JVZUDLORHQXHAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-methyl-4-(4-methylbenzoyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
• IUPAC传统名: methyl 4-methyl-6-(4-methylbenzoyl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxylate
• 别名: Methyl 6-methyl-4-(4-methylbenzoyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

登记号

• CAS号: 914349-17-0
• MDL号: MFCD04117875
• PubChem SID: 162032078
• PubChem CID: 45036835

理论计算性质

• Acid pKa: 10.168119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.056845
• LogD (pH = 7.4): 1.0561173
• Log P: 1.0568542
• 摩尔折射率: 77.0907 cm^3
• 极化性: 29.05911 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%